ChemSpider 2D Image | 2-{[(4-Nitrophenyl)acetyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide | C19H21N3O4S

2-{[(4-Nitrophenyl)acetyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide

  • Molecular FormulaC19H21N3O4S
  • Average mass387.453 Da
  • Monoisotopic mass387.125275 Da
  • ChemSpider ID873037

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-{[(4-Nitrophenyl)acetyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-3-carboxamid [German] [ACD/IUPAC Name]
2-{[(4-Nitrophenyl)acetyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide [ACD/IUPAC Name]
2-{[2-(4-Nitrophényl)acétyl]amino}-4,5,6,7,8,9-hexahydrocycloocta[b]thiophène-3-carboxamide [French] [ACD/IUPAC Name]
Cycloocta[b]thiophene-3-carboxamide, 4,5,6,7,8,9-hexahydro-2-[[2-(4-nitrophenyl)acetyl]amino]- [ACD/Index Name]
2-[({4-nitrophenyl}acetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
2-[[2-(4-nitrophenyl)acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
2-[2-(4-nitrophenyl)acetylamino]-4,5,6,7,8,9-hexahydrocycloocta[2,1-b]thiophene-3-carboxamide
2-[2-(4-Nitro-phenyl)-acetylamino]-4,5,6,7,8,9-hexahydro-cycloocta[b]thiophene-3-carboxylic acid amide
543701-82-2 [RN]
AC1LK26V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12973912 [DBID]
ZINC00670912 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.7±31.5 °C
    Index of Refraction: 1.656
    Molar Refractivity: 104.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 543.30
    ACD/KOC (pH 5.5): 3157.49
    ACD/LogD (pH 7.4): 3.90
    ACD/BCF (pH 7.4): 543.30
    ACD/KOC (pH 7.4): 3157.49
    Polar Surface Area: 146 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 62.4±3.0 dyne/cm
    Molar Volume: 285.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-015  (Modified Grain method)
    Subcooled liquid VP: 6.16E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.437
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.949 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.141E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -13.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8424
   Biowin2 (Non-Linear Model)     :   0.8921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8404  (months      )
   Biowin4 (Primary Survey Model) :   3.3856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4302
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7409
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.21E-010 Pa (6.16E-012 mm Hg)
  Log Koa (Koawin est  ): 17.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E+003 
       Octanol/air (Koa) model:  7.14E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.7320 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.232E+004
      Log Koc:  4.090 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.486 (BCF = 305.9)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.935E+011  hours   (4.14E+010 days)
    Half-Life from Model Lake : 1.084E+013  hours   (4.516E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00147         1.44         1000       
   Water     8.48            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.57            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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